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. 2009 Feb 28;65(Pt 3):o628–o629. doi: 10.1107/S1600536809006072
Refinement on F2 H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0307P)2 + 0.3106P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.059 (Δ/σ)max < 0.001
wR(F2) = 0.109 Δρmax = 0.20 e Å3
S = 1.15 Δρmin = −0.21 e Å3
2181 reflections Absolute structure: Flack (1983), 976 Friedel pairs
109 parameters Flack parameter: 0.01 (11)
1 restraint